(8S)-2-(3-methoxyphenyl)-6-[3-(propan-2-yloxy)propyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201568
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC(C)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCOC(C)C
• InChI: InChI=1S/C27H31N3O4/c1-17(2)34-13-7-12-29-16-24(31)30-23(27(29)32)15-21-20-10-4-5-11-22(20)28-25(21)26(30)18-8-6-9-19(14-18)33-3/h4-6,8-11,14,17,23,26,28H,7,12-13,15-16H2,1-3H3/t23-,26?/m0/s1
• InChIKey: HXSOYPFHHYRPNI-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methoxyphenyl)-6-[3-(propan-2-yloxy)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(3-isopropoxypropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164257478
• PubChem CID: 16399881

CALCULATED PROPERTIES

• Acid pKa: 15.169911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6448028
• LogD (pH = 7.4): 2.6448028
• Log P: 2.6448028
• Molar Refractivity: 129.8542 cm^3
• Polarizability: 51.381596 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds